REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2kko_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAGQSDRKAA LLDQVARVGK ALANGRRLQI LDLLAQGERA VEAIATATGM DATA SEQUENCE NLTTASANLQ ALKSGGLVEA RREGTRQYYR IAGEDVARLF ALVQVVADEH DATA SEQUENCE LEHHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.480 4.480 0.001 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 A N 1.106 123.926 122.820 0.001 0.000 2.277 2 A HA 0.518 4.838 4.320 0.001 0.000 0.318 2 A C -0.673 176.912 177.584 0.001 0.000 1.339 2 A CA -0.258 51.780 52.037 0.001 0.000 0.875 2 A CB 0.094 19.095 19.000 0.001 0.000 1.158 2 A HN 0.201 8.351 8.150 0.001 0.000 0.514 3 G N 2.316 111.116 108.800 0.001 0.000 2.557 3 G HA2 -0.070 3.890 3.960 0.001 0.000 0.213 3 G HA3 -0.070 3.890 3.960 0.001 0.000 0.213 3 G C -1.037 173.863 174.900 0.001 0.000 1.221 3 G CA 0.153 45.253 45.100 0.001 0.000 0.832 3 G HN 0.693 8.983 8.290 0.001 0.000 0.556 4 Q N -0.796 119.004 119.800 0.001 0.000 2.289 4 Q HA 0.160 4.500 4.340 0.001 0.000 0.270 4 Q C -1.569 174.431 176.000 0.001 0.000 1.038 4 Q CA -0.596 55.207 55.803 0.001 0.000 0.812 4 Q CB 1.572 30.310 28.738 0.001 0.000 1.300 4 Q HN -0.252 8.018 8.270 0.001 0.000 0.427 5 S N 1.607 117.308 115.700 0.001 0.000 2.614 5 S HA 0.111 4.582 4.470 0.001 0.000 0.259 5 S C -1.168 173.432 174.600 0.001 0.000 1.118 5 S CA 0.335 58.536 58.200 0.001 0.000 1.065 5 S CB 1.835 65.035 63.200 0.001 0.000 1.121 5 S HN 0.174 8.484 8.310 0.001 0.000 0.458 6 D N 6.348 126.749 120.400 0.001 0.000 2.517 6 D HA 0.068 4.709 4.640 0.001 0.000 0.220 6 D C -0.401 175.900 176.300 0.001 0.000 1.158 6 D CA 0.396 54.397 54.000 0.001 0.000 0.992 6 D CB -0.200 40.601 40.800 0.001 0.000 1.058 6 D HN 0.320 8.691 8.370 0.001 0.000 0.516 7 R N 1.955 122.456 120.500 0.001 0.000 2.237 7 R HA 0.047 4.388 4.340 0.002 0.000 0.195 7 R C 1.223 177.524 176.300 0.002 0.000 0.956 7 R CA 1.016 57.117 56.100 0.002 0.000 1.029 7 R CB 0.848 31.149 30.300 0.002 0.000 0.972 7 R HN -0.212 8.059 8.270 0.001 0.000 0.493 8 K N 0.164 120.565 120.400 0.002 0.000 2.280 8 K HA -0.147 4.174 4.320 0.002 0.000 0.202 8 K C 1.313 177.915 176.600 0.002 0.000 1.047 8 K CA 2.300 58.588 56.287 0.002 0.000 0.942 8 K CB -0.705 31.797 32.500 0.002 0.000 0.739 8 K HN 0.234 8.485 8.250 0.002 0.000 0.457 9 A N -0.853 121.968 122.820 0.002 0.000 1.883 9 A HA -0.205 4.116 4.320 0.002 0.000 0.217 9 A C 1.890 179.475 177.584 0.002 0.000 1.186 9 A CA 2.678 54.716 52.037 0.002 0.000 0.624 9 A CB -1.125 17.876 19.000 0.002 0.000 0.822 9 A HN 0.254 8.361 8.150 0.002 0.044 0.444 10 A N -1.531 121.291 122.820 0.002 0.000 1.972 10 A HA -0.209 4.291 4.320 0.003 -0.178 0.219 10 A C 1.818 179.404 177.584 0.004 0.000 1.169 10 A CA 2.613 54.651 52.037 0.003 0.000 0.635 10 A CB -0.794 18.207 19.000 0.003 0.000 0.810 10 A HN -0.435 7.717 8.150 0.002 0.000 0.446 11 L N -1.804 119.421 121.223 0.004 0.000 2.093 11 L HA -0.204 4.138 4.340 0.005 0.000 0.208 11 L C 1.710 178.583 176.870 0.004 0.000 1.085 11 L CA 2.840 57.683 54.840 0.004 0.000 0.755 11 L CB -0.724 41.337 42.059 0.004 0.000 0.904 11 L HN -0.822 7.277 8.230 0.003 0.133 0.435 12 L N -2.128 119.097 121.223 0.004 0.000 2.156 12 L HA -0.429 3.914 4.340 0.004 0.000 0.208 12 L C 2.061 178.933 176.870 0.004 0.000 1.095 12 L CA 3.100 57.943 54.840 0.003 0.000 0.770 12 L CB -0.817 41.243 42.059 0.002 0.000 0.914 12 L HN -0.284 7.835 8.230 0.003 0.113 0.439 13 D N -0.219 120.183 120.400 0.004 0.000 2.117 13 D HA -0.349 4.294 4.640 0.004 0.000 0.197 13 D C 2.526 178.829 176.300 0.005 0.000 0.987 13 D CA 4.096 58.099 54.000 0.004 0.000 0.829 13 D CB -0.440 40.362 40.800 0.004 0.000 0.961 13 D HN -0.412 7.849 8.370 0.003 0.111 0.460 14 Q N -0.165 119.638 119.800 0.006 0.000 2.084 14 Q HA -0.211 4.134 4.340 0.008 0.000 0.202 14 Q C 2.408 178.413 176.000 0.009 0.000 0.978 14 Q CA 2.651 58.459 55.803 0.007 0.000 0.844 14 Q CB -0.465 28.277 28.738 0.008 0.000 0.898 14 Q HN -0.618 7.655 8.270 0.005 0.000 0.426 15 V N -0.205 119.714 119.914 0.008 0.000 2.358 15 V HA -0.522 3.604 4.120 0.011 0.000 0.246 15 V C 1.991 178.091 176.094 0.009 0.000 1.047 15 V CA 3.675 65.981 62.300 0.009 0.000 1.035 15 V CB -0.918 30.910 31.823 0.007 0.000 0.658 15 V HN -0.399 7.716 8.190 0.007 0.080 0.452 16 A N -0.944 121.880 122.820 0.007 0.000 1.972 16 A HA -0.320 4.004 4.320 0.006 0.000 0.219 16 A C 1.889 179.477 177.584 0.007 0.000 1.169 16 A CA 3.093 55.133 52.037 0.006 0.000 0.635 16 A CB -0.740 18.263 19.000 0.004 0.000 0.810 16 A HN 0.389 8.437 8.150 0.006 0.106 0.446 17 R N -0.938 119.567 120.500 0.008 0.000 2.073 17 R HA -0.255 4.089 4.340 0.007 0.000 0.234 17 R C 2.232 178.539 176.300 0.011 0.000 1.134 17 R CA 3.302 59.407 56.100 0.008 0.000 0.952 17 R CB 0.142 30.448 30.300 0.008 0.000 0.850 17 R HN -0.326 7.824 8.270 0.008 0.124 0.433 18 V N -5.588 114.334 119.914 0.014 0.000 2.626 18 V HA -0.240 3.890 4.120 0.017 0.000 0.252 18 V C 1.623 177.730 176.094 0.022 0.000 1.067 18 V CA 2.895 65.206 62.300 0.019 0.000 1.081 18 V CB -0.509 31.327 31.823 0.023 0.000 0.686 18 V HN -0.530 7.668 8.190 0.013 0.000 0.468 19 G N -0.252 108.558 108.800 0.018 0.000 2.402 19 G HA2 -0.353 3.621 3.960 0.023 0.000 0.216 19 G HA3 -0.353 3.615 3.960 0.012 0.000 0.216 19 G C 0.834 175.743 174.900 0.016 0.000 1.162 19 G CA 1.854 46.965 45.100 0.017 0.000 0.777 19 G HN -0.116 8.073 8.290 0.015 0.109 0.539 20 K N 1.674 122.081 120.400 0.012 0.000 2.057 20 K HA -0.318 4.007 4.320 0.008 0.000 0.207 20 K C 2.756 179.362 176.600 0.010 0.000 1.049 20 K CA 2.710 59.002 56.287 0.009 0.000 0.931 20 K CB -0.182 32.322 32.500 0.006 0.000 0.714 20 K HN -0.293 7.881 8.250 0.011 0.083 0.440 21 A N -0.497 122.329 122.820 0.011 0.000 1.972 21 A HA -0.154 4.166 4.320 0.000 0.000 0.219 21 A C 2.105 179.700 177.584 0.019 0.000 1.169 21 A CA 2.672 54.714 52.037 0.008 0.000 0.635 21 A CB -0.582 18.422 19.000 0.005 0.000 0.810 21 A HN -0.482 7.675 8.150 0.012 0.000 0.446 22 L N -5.919 115.326 121.223 0.036 0.000 2.558 22 L HA -0.112 4.278 4.340 0.084 0.000 0.225 22 L C -0.241 176.659 176.870 0.051 0.000 1.128 22 L CA 0.183 55.062 54.840 0.065 0.000 0.868 22 L CB -0.315 41.792 42.059 0.080 0.000 1.006 22 L HN -0.647 7.479 8.230 0.032 0.123 0.454 23 A N -3.081 119.757 122.820 0.029 0.000 2.337 23 A HA 0.073 4.406 4.320 0.022 0.000 0.227 23 A C -0.513 177.081 177.584 0.017 0.000 1.259 23 A CA -0.242 51.807 52.037 0.020 0.000 0.870 23 A CB 0.295 19.302 19.000 0.012 0.000 0.927 23 A HN -0.694 7.264 8.150 0.023 0.206 0.497 24 N N -0.140 118.572 118.700 0.020 0.000 2.564 24 N HA 0.132 4.878 4.740 0.009 0.000 0.248 24 N C 0.250 175.773 175.510 0.021 0.000 0.986 24 N CA -0.281 52.777 53.050 0.012 0.000 0.921 24 N CB 1.492 39.978 38.487 -0.000 0.000 1.136 24 N HN -0.847 7.450 8.380 0.027 0.099 0.509 25 G N 2.435 111.249 108.800 0.023 0.000 2.440 25 G HA2 -0.348 3.643 3.960 0.051 0.000 0.218 25 G HA3 -0.348 3.628 3.960 0.027 0.000 0.218 25 G C 0.926 175.842 174.900 0.026 0.000 1.154 25 G CA 1.898 47.018 45.100 0.032 0.000 0.767 25 G HN 0.581 8.881 8.290 0.017 0.000 0.552 26 R N -0.080 120.425 120.500 0.009 0.000 2.152 26 R HA -0.234 4.108 4.340 0.003 0.000 0.232 26 R C 2.243 178.534 176.300 -0.015 0.000 1.117 26 R CA 2.594 58.693 56.100 -0.002 0.000 0.981 26 R CB -0.362 29.931 30.300 -0.011 0.000 0.870 26 R HN 0.196 8.458 8.270 0.006 0.012 0.451 27 R N -2.085 118.404 120.500 -0.018 0.000 2.223 27 R HA -0.122 4.181 4.340 -0.063 0.000 0.198 27 R C 1.709 177.979 176.300 -0.051 0.000 0.984 27 R CA 2.129 58.202 56.100 -0.046 0.000 1.018 27 R CB 0.088 30.358 30.300 -0.050 0.000 0.945 27 R HN -0.505 7.614 8.270 -0.007 0.147 0.479 28 L N 0.343 121.570 121.223 0.007 0.000 2.093 28 L HA -0.370 3.963 4.340 -0.011 0.000 0.208 28 L C 1.547 178.453 176.870 0.061 0.000 1.085 28 L CA 3.162 58.043 54.840 0.068 0.000 0.755 28 L CB -0.630 41.550 42.059 0.201 0.000 0.904 28 L HN 0.026 8.161 8.230 0.024 0.110 0.435 29 Q N -0.446 119.383 119.800 0.050 0.000 2.124 29 Q HA -0.318 4.082 4.340 0.101 0.000 0.202 29 Q C 2.594 178.589 176.000 -0.010 0.000 0.977 29 Q CA 3.288 59.120 55.803 0.047 0.000 0.850 29 Q CB -0.170 28.586 28.738 0.031 0.000 0.901 29 Q HN -0.570 7.713 8.270 0.039 0.011 0.429 30 I N -0.898 119.637 120.570 -0.058 0.000 2.315 30 I HA -0.475 3.659 4.170 -0.060 0.000 0.248 30 I C 1.707 177.737 176.117 -0.146 0.000 1.117 30 I CA 3.509 64.755 61.300 -0.089 0.000 1.404 30 I CB -0.217 37.718 38.000 -0.110 0.000 1.071 30 I HN -0.631 7.436 8.210 -0.053 0.111 0.419 31 L N -0.695 120.366 121.223 -0.271 0.000 2.046 31 L HA -0.492 3.629 4.340 -0.365 0.000 0.208 31 L C 2.100 178.698 176.870 -0.454 0.000 1.077 31 L CA 3.256 57.785 54.840 -0.519 0.000 0.747 31 L CB -0.668 40.753 42.059 -1.064 0.000 0.896 31 L HN -0.546 7.448 8.230 -0.244 0.089 0.432 32 D N -1.244 119.023 120.400 -0.222 0.000 2.219 32 D HA -0.239 4.576 4.640 0.292 0.000 0.205 32 D C 1.621 177.954 176.300 0.056 0.000 0.970 32 D CA 3.015 57.093 54.000 0.129 0.000 0.851 32 D CB 0.301 41.272 40.800 0.285 0.000 0.943 32 D HN -0.554 7.710 8.370 -0.177 0.000 0.488 33 L N -1.101 120.122 121.223 0.001 0.000 2.095 33 L HA -0.080 4.277 4.340 0.029 0.000 0.204 33 L C 1.520 178.393 176.870 0.005 0.000 1.080 33 L CA 2.721 57.567 54.840 0.009 0.000 0.759 33 L CB 0.563 42.622 42.059 0.000 0.000 0.914 33 L HN -0.658 7.421 8.230 -0.032 0.132 0.439 34 L N -2.550 118.659 121.223 -0.024 0.000 2.376 34 L HA -0.050 4.429 4.340 0.025 -0.124 0.219 34 L C 2.342 179.212 176.870 -0.001 0.000 1.133 34 L CA 1.894 56.732 54.840 -0.004 0.000 0.816 34 L CB -0.681 41.371 42.059 -0.012 0.000 0.933 34 L HN 0.399 8.485 8.230 -0.062 0.106 0.449 35 A N -1.217 121.599 122.820 -0.007 0.000 2.209 35 A HA -0.144 4.187 4.320 0.019 0.000 0.212 35 A C 0.760 178.368 177.584 0.039 0.000 1.158 35 A CA 2.110 54.163 52.037 0.027 0.000 0.742 35 A CB -0.915 18.131 19.000 0.075 0.000 0.790 35 A HN -0.170 7.921 8.150 -0.024 0.044 0.472 36 Q N -4.481 115.339 119.800 0.033 0.000 2.356 36 Q HA 0.038 4.398 4.340 0.034 0.000 0.205 36 Q C -0.261 175.754 176.000 0.026 0.000 0.901 36 Q CA -0.257 55.565 55.803 0.032 0.000 0.938 36 Q CB 1.030 29.788 28.738 0.034 0.000 1.081 36 Q HN -0.413 7.680 8.270 0.028 0.194 0.517 37 G N -1.807 107.008 108.800 0.025 0.000 2.350 37 G HA2 -0.144 3.822 3.960 0.010 0.000 0.304 37 G HA3 -0.144 3.827 3.960 0.018 0.000 0.304 37 G C -3.052 171.870 174.900 0.036 0.000 1.421 37 G CA -0.432 44.681 45.100 0.020 0.000 0.934 37 G HN -0.741 7.389 8.290 0.027 0.175 0.632 38 E N -0.530 119.685 120.200 0.025 0.000 2.289 38 E HA 0.468 5.078 4.350 0.099 -0.200 0.278 38 E C -0.355 176.338 176.600 0.155 0.000 1.032 38 E CA -0.770 55.671 56.400 0.069 0.000 0.854 38 E CB 0.389 30.092 29.700 0.004 0.000 1.046 38 E HN 0.085 8.440 8.360 -0.009 0.000 0.409 39 R N 3.556 124.211 120.500 0.258 0.000 2.740 39 R HA 0.317 4.911 4.340 0.424 0.000 0.273 39 R C -1.380 175.078 176.300 0.263 0.000 0.998 39 R CA -1.475 54.807 56.100 0.305 0.000 0.900 39 R CB 4.655 35.048 30.300 0.155 0.000 1.223 39 R HN 0.009 8.421 8.270 0.236 0.000 0.466 40 A N 2.005 124.878 122.820 0.088 0.000 2.366 40 A HA 0.292 4.605 4.320 -0.256 -0.146 0.249 40 A C 1.263 178.844 177.584 -0.005 0.000 1.084 40 A CA -0.564 51.374 52.037 -0.166 0.000 0.794 40 A CB 0.820 19.595 19.000 -0.374 0.000 1.034 40 A HN 0.433 8.670 8.150 0.145 0.000 0.491 41 V N 2.356 122.284 119.914 0.023 0.000 2.324 41 V HA -0.522 3.627 4.120 0.048 0.000 0.250 41 V C 1.650 177.739 176.094 -0.008 0.000 1.060 41 V CA 5.067 67.389 62.300 0.038 0.000 1.042 41 V CB -0.409 31.446 31.823 0.054 0.000 0.650 41 V HN -0.019 8.167 8.190 -0.006 0.000 0.450 42 E N -0.793 119.393 120.200 -0.025 0.000 2.085 42 E HA -0.454 3.884 4.350 -0.020 0.000 0.194 42 E C 1.514 178.108 176.600 -0.011 0.000 0.994 42 E CA 3.642 60.029 56.400 -0.022 0.000 0.801 42 E CB -0.569 29.113 29.700 -0.030 0.000 0.743 42 E HN 0.293 8.615 8.360 -0.044 0.012 0.453 43 A N -0.638 122.180 122.820 -0.003 0.000 1.898 43 A HA -0.208 4.118 4.320 0.010 0.000 0.216 43 A C 2.529 180.120 177.584 0.011 0.000 1.181 43 A CA 2.882 54.927 52.037 0.013 0.000 0.620 43 A CB -0.814 18.207 19.000 0.035 0.000 0.819 43 A HN -0.669 7.474 8.150 -0.012 0.000 0.442 44 I N -1.372 119.204 120.570 0.010 0.000 2.179 44 I HA -0.581 3.591 4.170 0.003 0.000 0.242 44 I C 1.988 178.093 176.117 -0.020 0.000 1.088 44 I CA 3.907 65.204 61.300 -0.005 0.000 1.357 44 I CB -0.367 37.620 38.000 -0.020 0.000 1.051 44 I HN -0.088 8.131 8.210 0.015 0.000 0.409 45 A N 0.340 123.145 122.820 -0.025 0.000 1.858 45 A HA -0.284 4.015 4.320 -0.036 0.000 0.216 45 A C 2.271 179.845 177.584 -0.017 0.000 1.190 45 A CA 3.270 55.291 52.037 -0.027 0.000 0.617 45 A CB -0.679 18.305 19.000 -0.028 0.000 0.827 45 A HN 0.519 8.655 8.150 -0.023 0.000 0.443 46 T N 0.604 115.152 114.554 -0.010 0.000 2.708 46 T HA -0.413 3.933 4.350 -0.007 0.000 0.266 46 T C 1.960 176.658 174.700 -0.003 0.000 1.037 46 T CA 4.453 66.550 62.100 -0.005 0.000 1.146 46 T CB -0.299 68.568 68.868 -0.002 0.000 0.865 46 T HN -0.406 7.828 8.240 -0.010 0.000 0.435 47 A N 0.198 123.018 122.820 -0.000 0.000 1.933 47 A HA -0.147 4.176 4.320 0.006 0.000 0.218 47 A C 1.532 179.117 177.584 0.001 0.000 1.175 47 A CA 2.696 54.735 52.037 0.003 0.000 0.628 47 A CB -0.331 18.674 19.000 0.008 0.000 0.814 47 A HN -0.217 7.933 8.150 -0.000 0.000 0.444 48 T N -5.464 109.087 114.554 -0.006 0.000 3.067 48 T HA -0.070 4.278 4.350 -0.002 0.000 0.257 48 T C 1.298 175.994 174.700 -0.007 0.000 1.105 48 T CA -0.156 61.940 62.100 -0.007 0.000 1.104 48 T CB 0.903 69.761 68.868 -0.017 0.000 0.925 48 T HN -0.574 7.645 8.240 -0.009 0.016 0.498 49 G N 2.036 110.831 108.800 -0.008 0.000 2.204 49 G HA2 -0.391 3.565 3.960 -0.006 0.000 0.244 49 G HA3 -0.391 3.566 3.960 -0.005 0.000 0.244 49 G C -1.153 173.741 174.900 -0.011 0.000 1.062 49 G CA 0.071 45.167 45.100 -0.007 0.000 0.798 49 G HN -0.361 7.763 8.290 -0.008 0.161 0.496 50 M N -0.791 118.799 119.600 -0.016 0.000 2.662 50 M HA 0.116 4.586 4.480 -0.016 0.000 0.310 50 M C -1.392 174.895 176.300 -0.021 0.000 1.204 50 M CA -0.946 54.343 55.300 -0.020 0.000 0.891 50 M CB 3.167 35.751 32.600 -0.027 0.000 1.732 50 M HN -0.078 8.101 8.290 -0.017 0.101 0.467 51 N N 0.732 119.419 118.700 -0.021 0.000 2.479 51 N HA -0.052 4.678 4.740 -0.017 0.000 0.257 51 N C 0.993 176.488 175.510 -0.025 0.000 1.232 51 N CA 0.920 53.958 53.050 -0.020 0.000 0.920 51 N CB 0.969 39.446 38.487 -0.017 0.000 1.105 51 N HN 0.231 8.599 8.380 -0.020 0.000 0.444 52 L N 3.811 125.021 121.223 -0.022 0.000 2.042 52 L HA -0.254 4.067 4.340 -0.031 0.000 0.210 52 L C 1.831 178.684 176.870 -0.027 0.000 1.076 52 L CA 4.055 58.880 54.840 -0.025 0.000 0.749 52 L CB -0.584 41.464 42.059 -0.018 0.000 0.893 52 L HN 0.570 8.789 8.230 -0.018 0.000 0.432 53 T N -0.496 114.046 114.554 -0.021 0.000 2.746 53 T HA -0.294 4.046 4.350 -0.016 0.000 0.267 53 T C 1.844 176.528 174.700 -0.028 0.000 1.039 53 T CA 4.769 66.857 62.100 -0.020 0.000 1.142 53 T CB -0.683 68.177 68.868 -0.014 0.000 0.866 53 T HN -0.005 8.224 8.240 -0.018 0.000 0.444 54 T N 4.136 118.673 114.554 -0.030 0.000 2.777 54 T HA -0.323 4.008 4.350 -0.031 0.000 0.266 54 T C 1.144 175.812 174.700 -0.053 0.000 1.040 54 T CA 3.893 65.972 62.100 -0.035 0.000 1.141 54 T CB -0.270 68.581 68.868 -0.029 0.000 0.868 54 T HN -0.324 7.901 8.240 -0.026 0.000 0.444 55 A N 1.757 124.541 122.820 -0.061 0.000 1.902 55 A HA -0.305 3.958 4.320 -0.095 0.000 0.217 55 A C 1.766 179.268 177.584 -0.137 0.000 1.181 55 A CA 3.084 55.065 52.037 -0.094 0.000 0.623 55 A CB -0.831 18.117 19.000 -0.086 0.000 0.818 55 A HN 0.664 8.671 8.150 -0.049 0.114 0.443 56 S N -0.205 115.435 115.700 -0.101 0.000 2.370 56 S HA -0.419 3.956 4.470 -0.159 0.000 0.226 56 S C 2.083 176.627 174.600 -0.094 0.000 1.033 56 S CA 4.322 62.463 58.200 -0.097 0.000 1.011 56 S CB -0.557 62.628 63.200 -0.025 0.000 0.852 56 S HN 0.113 8.277 8.310 -0.068 0.105 0.457 57 A N 2.645 125.424 122.820 -0.067 0.000 1.877 57 A HA -0.250 4.048 4.320 -0.036 0.000 0.216 57 A C 1.813 179.353 177.584 -0.072 0.000 1.186 57 A CA 2.786 54.792 52.037 -0.052 0.000 0.620 57 A CB -0.722 18.256 19.000 -0.036 0.000 0.822 57 A HN -0.381 7.643 8.150 -0.058 0.091 0.443 58 N N -0.740 117.904 118.700 -0.093 0.000 2.069 58 N HA -0.290 4.405 4.740 -0.075 0.000 0.191 58 N C 2.382 177.801 175.510 -0.151 0.000 1.031 58 N CA 2.973 55.960 53.050 -0.104 0.000 0.852 58 N CB -0.286 38.139 38.487 -0.103 0.000 1.018 58 N HN -0.345 7.982 8.380 -0.089 0.000 0.423 59 L N -0.366 120.704 121.223 -0.255 0.000 2.046 59 L HA -0.404 3.714 4.340 -0.370 0.000 0.208 59 L C 1.803 178.540 176.870 -0.221 0.000 1.077 59 L CA 3.437 58.020 54.840 -0.430 0.000 0.747 59 L CB -0.431 41.010 42.059 -1.029 0.000 0.896 59 L HN 0.535 8.503 8.230 -0.254 0.109 0.432 60 Q N -0.601 119.130 119.800 -0.115 0.000 2.084 60 Q HA -0.452 3.940 4.340 0.088 0.000 0.202 60 Q C 2.319 178.319 176.000 0.001 0.000 0.978 60 Q CA 3.419 59.227 55.803 0.007 0.000 0.844 60 Q CB -0.099 28.648 28.738 0.015 0.000 0.898 60 Q HN 0.414 8.488 8.270 -0.142 0.111 0.426 61 A N 0.138 122.941 122.820 -0.029 0.000 1.877 61 A HA -0.275 4.040 4.320 -0.008 0.000 0.216 61 A C 2.200 179.774 177.584 -0.016 0.000 1.186 61 A CA 3.137 55.162 52.037 -0.020 0.000 0.620 61 A CB -0.859 18.124 19.000 -0.029 0.000 0.822 61 A HN -0.124 7.996 8.150 -0.050 0.000 0.443 62 L N -2.677 118.526 121.223 -0.035 0.000 2.083 62 L HA -0.490 3.835 4.340 -0.025 0.000 0.209 62 L C 1.948 178.822 176.870 0.008 0.000 1.083 62 L CA 2.874 57.697 54.840 -0.028 0.000 0.752 62 L CB -0.465 41.555 42.059 -0.065 0.000 0.899 62 L HN -0.393 7.800 8.230 -0.062 0.000 0.433 63 K N -0.308 120.117 120.400 0.040 0.000 2.097 63 K HA -0.259 4.330 4.320 0.081 -0.220 0.205 63 K C 2.539 179.167 176.600 0.048 0.000 1.050 63 K CA 2.907 59.242 56.287 0.081 0.000 0.938 63 K CB -0.104 32.496 32.500 0.167 0.000 0.718 63 K HN 0.313 8.507 8.250 0.027 0.073 0.442 64 S N -0.878 114.842 115.700 0.034 0.000 2.423 64 S HA -0.165 4.321 4.470 0.026 0.000 0.231 64 S C 1.907 176.517 174.600 0.017 0.000 1.014 64 S CA 2.892 61.105 58.200 0.023 0.000 0.965 64 S CB -0.232 62.977 63.200 0.017 0.000 0.785 64 S HN 0.015 8.140 8.310 0.030 0.203 0.495 65 G N -2.279 106.530 108.800 0.014 0.000 2.623 65 G HA2 0.095 4.062 3.960 0.012 0.000 0.214 65 G HA3 0.095 4.061 3.960 0.010 0.000 0.214 65 G C -0.095 174.815 174.900 0.016 0.000 1.138 65 G CA -0.262 44.845 45.100 0.013 0.000 0.794 65 G HN -0.502 7.673 8.290 0.013 0.123 0.535 66 G N -0.290 108.521 108.800 0.019 0.000 2.131 66 G HA2 -0.163 3.811 3.960 0.023 0.000 0.223 66 G HA3 -0.163 3.808 3.960 0.018 0.000 0.223 66 G C 0.015 174.926 174.900 0.019 0.000 0.990 66 G CA -0.010 45.103 45.100 0.020 0.000 0.671 66 G HN -0.903 7.226 8.290 0.022 0.174 0.521 67 L N -1.596 119.636 121.223 0.014 0.000 2.102 67 L HA 0.227 4.570 4.340 0.005 0.000 0.202 67 L C -0.111 176.761 176.870 0.003 0.000 1.076 67 L CA 1.526 56.365 54.840 -0.001 0.000 0.761 67 L CB 0.605 42.647 42.059 -0.028 0.000 0.921 67 L HN 0.213 8.451 8.230 0.014 0.000 0.444 68 V N -8.367 111.565 119.914 0.031 0.000 3.001 68 V HA 0.715 5.054 4.120 0.046 -0.191 0.314 68 V C -1.103 175.049 176.094 0.097 0.000 1.099 68 V CA -3.169 59.175 62.300 0.073 0.000 0.989 68 V CB 3.688 35.587 31.823 0.127 0.000 1.040 68 V HN -0.836 7.375 8.190 0.036 0.000 0.434 69 E N 1.417 121.664 120.200 0.077 0.000 2.299 69 E HA 0.330 4.697 4.350 0.029 0.000 0.265 69 E C -1.931 174.617 176.600 -0.088 0.000 0.911 69 E CA -2.913 53.496 56.400 0.017 0.000 0.789 69 E CB 4.917 34.614 29.700 -0.005 0.000 1.246 69 E HN 0.835 9.134 8.360 0.075 0.106 0.427 70 A N 2.609 125.316 122.820 -0.187 0.000 2.280 70 A HA 0.473 4.481 4.320 -0.731 -0.126 0.320 70 A C -1.028 176.428 177.584 -0.213 0.000 1.366 70 A CA -0.899 50.890 52.037 -0.413 0.000 0.938 70 A CB 0.779 19.525 19.000 -0.424 0.000 1.157 70 A HN 0.482 8.567 8.150 -0.108 0.000 0.536 71 R N 5.137 125.543 120.500 -0.158 0.000 2.247 71 R HA 0.257 4.570 4.340 -0.045 0.000 0.329 71 R C -1.358 174.982 176.300 0.067 0.000 1.014 71 R CA -1.090 54.988 56.100 -0.036 0.000 0.907 71 R CB 1.134 31.423 30.300 -0.018 0.000 1.146 71 R HN 0.758 8.905 8.270 -0.204 0.000 0.499 72 R N 6.448 126.969 120.500 0.034 0.000 2.294 72 R HA 0.381 4.922 4.340 0.104 -0.138 0.319 72 R C -0.600 175.773 176.300 0.121 0.000 0.984 72 R CA -0.423 55.719 56.100 0.070 0.000 0.861 72 R CB 1.469 31.760 30.300 -0.014 0.000 1.104 72 R HN 0.445 8.710 8.270 -0.007 0.000 0.451 73 E N 4.666 125.005 120.200 0.233 0.000 2.263 73 E HA 0.255 4.664 4.350 0.098 0.000 0.268 73 E C -0.102 176.593 176.600 0.158 0.000 0.884 73 E CA -0.715 55.798 56.400 0.188 0.000 0.766 73 E CB 2.969 32.783 29.700 0.190 0.000 1.196 73 E HN -0.136 8.413 8.360 0.316 0.000 0.416 74 G N 6.768 115.614 108.800 0.078 0.000 2.574 74 G HA2 -0.395 3.586 3.960 0.034 0.000 0.301 74 G HA3 -0.395 3.603 3.960 0.062 0.000 0.301 74 G C 0.034 174.946 174.900 0.019 0.000 1.166 74 G CA 1.922 47.051 45.100 0.049 0.000 0.971 74 G HN 0.543 8.869 8.290 0.059 0.000 0.542 75 T N 3.330 117.886 114.554 0.002 0.000 3.132 75 T HA 0.124 4.460 4.350 -0.023 0.000 0.274 75 T C -0.441 174.213 174.700 -0.077 0.000 1.011 75 T CA -0.249 61.835 62.100 -0.027 0.000 0.899 75 T CB 0.787 69.643 68.868 -0.020 0.000 1.089 75 T HN 0.260 8.509 8.240 0.015 0.000 0.543 76 R N 2.257 122.680 120.500 -0.129 0.000 2.589 76 R HA 0.353 4.539 4.340 -0.256 0.000 0.293 76 R C -2.141 173.920 176.300 -0.399 0.000 0.963 76 R CA -0.979 54.919 56.100 -0.336 0.000 0.905 76 R CB 2.154 32.086 30.300 -0.614 0.000 1.144 76 R HN -0.481 7.687 8.270 -0.061 0.065 0.459 77 Q N 3.107 122.686 119.800 -0.369 0.000 2.431 77 Q HA 0.170 4.390 4.340 -0.199 0.000 0.249 77 Q C -1.560 174.266 176.000 -0.291 0.000 1.025 77 Q CA -0.849 54.797 55.803 -0.262 0.000 0.835 77 Q CB 1.252 29.910 28.738 -0.133 0.000 1.207 77 Q HN 0.485 8.567 8.270 -0.313 0.000 0.490 78 Y N 5.466 125.703 120.300 -0.105 0.000 2.313 78 Y HA 0.122 4.808 4.550 0.042 -0.111 0.332 78 Y C -0.532 175.274 175.900 -0.156 0.000 1.071 78 Y CA -0.910 57.160 58.100 -0.051 0.000 1.169 78 Y CB 1.064 39.502 38.460 -0.036 0.000 1.192 78 Y HN 0.231 8.532 8.280 0.035 0.000 0.487 79 Y N 2.023 122.393 120.300 0.117 0.000 2.361 79 Y HA 0.789 5.555 4.550 0.052 -0.185 0.332 79 Y C -0.779 175.149 175.900 0.048 0.000 1.101 79 Y CA -1.012 57.121 58.100 0.056 0.000 1.137 79 Y CB 2.969 41.437 38.460 0.013 0.000 1.207 79 Y HN 0.797 9.299 8.280 0.370 0.000 0.463 80 R N -0.429 120.165 120.500 0.157 0.000 2.680 80 R HA 0.376 4.762 4.340 0.078 0.000 0.269 80 R C -2.225 174.108 176.300 0.056 0.000 1.026 80 R CA -1.670 54.478 56.100 0.080 0.000 0.889 80 R CB 4.674 34.998 30.300 0.040 0.000 1.241 80 R HN 0.148 8.508 8.270 0.150 0.000 0.463 81 I N 2.628 123.212 120.570 0.023 0.000 2.752 81 I HA -0.243 4.062 4.170 -0.003 -0.137 0.289 81 I C 0.893 177.019 176.117 0.016 0.000 1.197 81 I CA 0.153 61.456 61.300 0.006 0.000 1.432 81 I CB -1.696 36.302 38.000 -0.004 0.000 1.359 81 I HN 0.695 8.916 8.210 0.017 0.000 0.571 82 A N 7.584 130.415 122.820 0.017 0.000 1.917 82 A HA -0.232 4.098 4.320 0.016 0.000 0.219 82 A C -0.516 177.075 177.584 0.012 0.000 1.182 82 A CA 2.127 54.174 52.037 0.016 0.000 0.633 82 A CB 0.516 19.527 19.000 0.018 0.000 0.819 82 A HN 0.749 8.789 8.150 0.015 0.119 0.448 83 G N -5.545 103.265 108.800 0.015 0.000 2.677 83 G HA2 0.302 4.269 3.960 0.011 0.000 0.291 83 G HA3 0.302 4.271 3.960 0.015 0.000 0.291 83 G C -1.626 173.287 174.900 0.022 0.000 1.435 83 G CA -0.588 44.521 45.100 0.015 0.000 0.826 83 G HN -0.617 7.678 8.290 0.018 0.006 0.491 84 E N -0.707 119.505 120.200 0.020 0.000 2.160 84 E HA -0.436 3.932 4.350 0.031 0.000 0.195 84 E C 0.734 177.354 176.600 0.033 0.000 0.991 84 E CA 3.105 59.521 56.400 0.026 0.000 0.810 84 E CB -0.061 29.652 29.700 0.021 0.000 0.742 84 E HN 0.538 8.907 8.360 0.016 0.000 0.466 85 D N -0.704 119.713 120.400 0.028 0.000 2.123 85 D HA -0.262 4.395 4.640 0.029 0.000 0.196 85 D C 2.159 178.484 176.300 0.042 0.000 0.992 85 D CA 3.323 57.341 54.000 0.030 0.000 0.833 85 D CB -0.718 40.096 40.800 0.024 0.000 0.954 85 D HN 0.389 8.753 8.370 0.023 0.019 0.455 86 V N -0.310 119.629 119.914 0.042 0.000 2.427 86 V HA -0.369 3.785 4.120 0.057 0.000 0.248 86 V C 1.635 177.780 176.094 0.086 0.000 1.051 86 V CA 2.967 65.300 62.300 0.055 0.000 1.048 86 V CB -0.748 31.098 31.823 0.037 0.000 0.666 86 V HN -0.812 7.308 8.190 0.034 0.091 0.456 87 A N -0.211 122.655 122.820 0.077 0.000 1.902 87 A HA -0.332 4.072 4.320 0.140 0.000 0.217 87 A C 2.134 179.796 177.584 0.131 0.000 1.181 87 A CA 3.378 55.482 52.037 0.111 0.000 0.623 87 A CB -0.675 18.371 19.000 0.076 0.000 0.818 87 A HN 0.113 8.220 8.150 0.055 0.076 0.443 88 R N -2.090 118.460 120.500 0.084 0.000 2.115 88 R HA -0.282 4.095 4.340 0.062 0.000 0.230 88 R C 2.465 178.804 176.300 0.065 0.000 1.111 88 R CA 2.886 59.024 56.100 0.064 0.000 0.976 88 R CB -0.195 30.130 30.300 0.042 0.000 0.870 88 R HN 0.099 8.409 8.270 0.068 0.000 0.445 89 L N 0.737 122.009 121.223 0.083 0.000 2.005 89 L HA -0.289 4.080 4.340 0.047 0.000 0.207 89 L C 1.008 177.941 176.870 0.105 0.000 1.072 89 L CA 3.166 58.054 54.840 0.079 0.000 0.744 89 L CB -0.441 41.668 42.059 0.083 0.000 0.895 89 L HN -0.481 7.683 8.230 0.086 0.117 0.433 90 F N -0.011 119.944 119.950 0.009 0.000 2.171 90 F HA -0.450 4.080 4.527 0.006 0.000 0.300 90 F C 1.215 177.021 175.800 0.010 0.000 1.090 90 F CA 3.406 61.411 58.000 0.009 0.000 1.293 90 F CB -0.216 38.790 39.000 0.011 0.000 1.013 90 F HN -0.113 8.353 8.300 0.277 0.000 0.486 91 A N -0.433 122.402 122.820 0.024 0.000 1.902 91 A HA -0.393 3.844 4.320 -0.137 0.000 0.217 91 A C 1.378 178.903 177.584 -0.099 0.000 1.181 91 A CA 3.159 55.159 52.037 -0.061 0.000 0.623 91 A CB -0.598 18.421 19.000 0.031 0.000 0.818 91 A HN 0.495 8.743 8.150 0.164 0.000 0.443 92 L N -0.859 120.335 121.223 -0.049 0.000 1.994 92 L HA -0.282 4.039 4.340 -0.031 0.000 0.208 92 L C 1.660 178.483 176.870 -0.077 0.000 1.071 92 L CA 2.949 57.764 54.840 -0.042 0.000 0.745 92 L CB -0.118 41.933 42.059 -0.012 0.000 0.892 92 L HN -0.083 7.955 8.230 -0.010 0.187 0.431 93 V N -1.659 118.192 119.914 -0.106 0.000 2.490 93 V HA -0.607 3.462 4.120 -0.086 0.000 0.250 93 V C 1.277 177.258 176.094 -0.188 0.000 1.061 93 V CA 3.969 66.194 62.300 -0.125 0.000 1.064 93 V CB -0.405 31.357 31.823 -0.101 0.000 0.670 93 V HN 0.172 8.308 8.190 -0.089 0.000 0.461 94 Q N 0.133 119.749 119.800 -0.307 0.000 2.079 94 Q HA -0.295 3.868 4.340 -0.296 0.000 0.200 94 Q C 2.336 178.248 176.000 -0.147 0.000 0.974 94 Q CA 3.562 59.180 55.803 -0.310 0.000 0.840 94 Q CB 0.074 28.532 28.738 -0.468 0.000 0.898 94 Q HN -0.295 7.659 8.270 -0.366 0.097 0.430 95 V N 0.838 120.688 119.914 -0.106 0.000 2.358 95 V HA -0.406 3.694 4.120 -0.033 0.000 0.246 95 V C 2.276 178.370 176.094 -0.001 0.000 1.047 95 V CA 4.181 66.457 62.300 -0.040 0.000 1.035 95 V CB -0.703 31.105 31.823 -0.025 0.000 0.658 95 V HN 0.170 8.210 8.190 -0.128 0.074 0.452 96 V N 0.249 120.158 119.914 -0.008 0.000 2.343 96 V HA -0.506 3.678 4.120 0.106 0.000 0.247 96 V C 2.243 178.374 176.094 0.062 0.000 1.051 96 V CA 3.820 66.144 62.300 0.039 0.000 1.036 96 V CB -1.389 30.420 31.823 -0.024 0.000 0.654 96 V HN 0.410 8.467 8.190 -0.041 0.108 0.451 97 A N -0.217 122.590 122.820 -0.021 0.000 1.858 97 A HA -0.416 3.882 4.320 -0.036 0.000 0.216 97 A C 1.401 179.008 177.584 0.038 0.000 1.190 97 A CA 3.268 55.294 52.037 -0.018 0.000 0.617 97 A CB -0.559 18.405 19.000 -0.061 0.000 0.827 97 A HN 0.218 8.219 8.150 -0.061 0.112 0.443 98 D N -1.982 118.427 120.400 0.014 0.000 2.149 98 D HA -0.331 4.318 4.640 0.015 0.000 0.198 98 D C 1.805 178.133 176.300 0.046 0.000 0.990 98 D CA 3.149 57.161 54.000 0.021 0.000 0.839 98 D CB 0.071 40.874 40.800 0.005 0.000 0.948 98 D HN -0.120 8.240 8.370 -0.017 0.000 0.460 99 E N -3.787 116.464 120.200 0.085 0.000 2.204 99 E HA -0.254 4.131 4.350 0.058 0.000 0.195 99 E C 0.811 177.438 176.600 0.045 0.000 0.990 99 E CA 1.939 58.392 56.400 0.088 0.000 0.821 99 E CB 0.352 30.123 29.700 0.119 0.000 0.750 99 E HN -0.289 8.027 8.360 0.089 0.098 0.477 100 H N -4.050 115.020 119.070 0.000 0.000 2.648 100 H HA 0.050 4.600 4.556 -0.009 0.000 0.265 100 H C 0.518 175.824 175.328 -0.038 0.000 0.961 100 H CA 0.020 56.057 56.048 -0.018 0.000 1.185 100 H CB 1.474 31.217 29.762 -0.032 0.000 1.449 100 H HN -0.449 7.826 8.280 0.260 0.161 0.523 101 L N 1.203 122.459 121.223 0.055 0.000 2.462 101 L HA -0.128 4.213 4.340 0.002 0.000 0.283 101 L C -1.183 175.622 176.870 -0.108 0.000 1.166 101 L CA -0.202 54.632 54.840 -0.009 0.000 0.964 101 L CB -2.173 39.886 42.059 0.001 0.000 1.294 101 L HN -0.541 7.567 8.230 0.071 0.166 0.449 102 E N 1.129 121.245 120.200 -0.140 0.000 5.041 102 E HA -0.347 3.882 4.350 -0.202 0.000 0.185 102 E C -1.413 174.837 176.600 -0.583 0.000 1.775 102 E CA 0.826 57.044 56.400 -0.303 0.000 1.128 102 E CB -0.920 28.608 29.700 -0.287 0.000 1.025 102 E HN -0.334 7.982 8.360 -0.073 0.000 0.332 103 H N 3.003 121.817 119.070 -0.426 0.000 2.555 103 H HA -0.127 4.237 4.556 -0.320 0.000 0.269 103 H C -0.028 175.150 175.328 -0.250 0.000 0.988 103 H CA 1.476 57.327 56.048 -0.327 0.000 1.178 103 H CB 0.607 30.258 29.762 -0.186 0.000 1.373 103 H HN 0.209 8.422 8.280 -0.111 0.000 0.588 104 H N -4.357 114.656 119.070 -0.094 0.000 1.456 104 H HA -0.309 4.115 4.556 -0.221 0.000 0.090 104 H C -0.898 174.362 175.328 -0.114 0.000 1.131 104 H CA 0.970 56.925 56.048 -0.155 0.000 1.900 104 H CB -1.142 28.564 29.762 -0.093 0.000 2.256 104 H HN -0.278 7.689 8.280 -0.416 0.063 0.960 105 H N -0.276 118.933 119.070 0.232 0.000 2.727 105 H HA 0.278 4.953 4.556 0.199 0.000 0.330 105 H C -0.887 174.574 175.328 0.222 0.000 0.986 105 H CA -0.674 55.500 56.048 0.211 0.000 1.251 105 H CB 0.969 30.847 29.762 0.193 0.000 1.493 105 H HN 0.071 8.500 8.280 0.249 0.000 0.515 106 H N 5.596 124.802 119.070 0.228 0.000 2.690 106 H HA 0.145 4.709 4.556 0.013 0.000 0.289 106 H C -0.117 175.283 175.328 0.120 0.000 1.089 106 H CA -0.629 55.474 56.048 0.092 0.000 1.299 106 H CB 0.077 29.865 29.762 0.044 0.000 1.405 106 H HN 0.484 9.010 8.280 0.409 0.000 0.463 107 H N 3.109 122.068 119.070 -0.184 0.000 2.581 107 H HA 0.222 4.755 4.556 -0.039 0.000 0.275 107 H C -0.709 174.541 175.328 -0.130 0.000 1.126 107 H CA -0.687 55.300 56.048 -0.102 0.000 1.097 107 H CB -0.274 29.463 29.762 -0.041 0.000 1.626 107 H HN 0.773 8.649 8.280 -0.673 0.000 0.565 108 H N 0.000 118.693 119.070 -0.629 0.000 2.539 108 H HA 0.000 4.436 4.556 -0.200 0.000 0.296 108 H CA 0.000 55.821 56.048 -0.379 0.000 1.023 108 H CB 0.000 29.511 29.762 -0.418 0.000 1.292 108 H HN 0.000 7.608 8.280 -1.020 0.060 0.496